methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 614358
• 分子式: C15H13N3O4
• 平均质量: 299.28142
• 单一同位素质量: 299.09060591
• SMILES: n1(c(=O)c2cc(C(=O)OC)ccc2cc1)Cc1nc(no1)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)Cc1onc(n1)C
• InChI: InChI=1S/C15H13N3O4/c1-9-16-13(22-17-9)8-18-6-5-10-3-4-11(15(20)21-2)7-12(10)14(18)19/h3-7H,8H2,1-2H3
• InChIKey: YKSDRVPFDLYUPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0171964
• LogD (pH = 7.4): 2.0171964
• Log P: 2.0171964
• 摩尔折射率: 79.5379 cm^3
• 极化性: 28.764551 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.71
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4